3-methyl-5-sulfamoylthiophene-2-carboxylic acid

• ChemBase编号: 265510
• 分子式: C6H7NO4S2
• 平均质量: 221.25408
• 单一同位素质量: 220.98164971
• SMILES: c1(S(=O)(=O)N)sc(c(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO4S2/c1-3-2-4(13(7,10)11)12-5(3)6(8)9/h2H,1H3,(H,8,9)(H2,7,10,11)
• InChIKey: GPBSXYJGJLBVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-sulfamoylthiophene-2-carboxylic acid
• IUPAC传统名: 3-methyl-5-sulfamoylthiophene-2-carboxylic acid
• 别名: 3-methyl-5-sulfamoylthiophene-2-carboxylic acid

登记号

• MDL号: MFCD11640392
• PubChem SID: 164321420
• PubChem CID: 43314426

理论计算性质

• Acid pKa: 3.0858815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5545902
• LogD (pH = 7.4): -2.6409886
• Log P: 0.82915825
• 摩尔折射率: 46.5631 cm^3
• 极化性: 18.665943 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): 0.404

产品相关信息

• 纯度: 95%